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Information card for entry 4516221
Preview
| Coordinates | 4516221.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H32 N2 O4 Pd |
|---|---|
| Calculated formula | C32 H32 N2 O4 Pd |
| SMILES | [Pd]12(OC(=O)C[N]1(Cc1ccccc1)Cc1ccccc1)OC(=O)C[N]2(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Di-Palladium Complexes are Active Catalysts for Mono-N-Protected Amino Acid-Accelerated Enantioselective C–H Functionalization |
| Authors of publication | Gair, Joseph J.; Haines, Brandon E.; Filatov, Alexander S.; Musaev, Djamaladdin G.; Lewis, Jared C. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Pages of publication | 11386 |
| a | 19.9077 ± 0.0006 Å |
| b | 12.8327 ± 0.0004 Å |
| c | 22.0152 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5624.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.034 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0867 |
| Weighted residual factors for all reflections included in the refinement | 0.0881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.41328 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516221.cif |
| 227711 | 2019-11-14 | cif/ Adding structures of 4516214, 4516215, 4516216, 4516217, 4516218, 4516219, 4516220, 4516221, 4516222, 4516223 via cif-deposit CGI script. |
4516221.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.